SrTiO3/LaCrO3 异质结构的电子、价带偏移和热电传输特性的计算建模

IF 2.2 4区 工程技术 Q3 ENGINEERING, ELECTRICAL & ELECTRONIC
I. Soli, M. Zemzemi, B. Agoubi, O. Khaldi, K. Khirouni
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引用次数: 0

摘要

过渡金属氧化物及其界面中新功能的出现是一项重要挑战。最近关于包晶氧化物之间极性/非极性界面的许多发现为现代应用开辟了新途径。SrTiO3/LaCrO3异质结构尤其引人入胜,因为它沿[001]方向存在极性不连续性,从而产生了两种截然不同且可控的界面结构--TiO2-LaO 和 SrO-CrO2,表现出新的、有前途的电子和热电传输特性。通过结合基于密度泛函理论和玻尔兹曼输运方程的第一性原理模拟,我们计算并讨论了 SrTiO3、LaCrO3 和 SrTiO3/LaCrO3 异质结构的结构、电子、价带偏移和热电性能。我们确定了塞贝克系数、电导率、电子热导率和优点系数的温度依赖性。此外,我们还强调了极性过氧化物 LaCrO3 和非极性 SrTiO3(001) 之间的界面对热电特性的影响,我们观察到金属-半导体传输行为发生了变化。这些结果是我们了解极性/非极性包晶氧化物界面热电性能的重要进展。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

Computational Modeling of Electronic, Valence Band Offset, and Thermoelectric Transport Properties of SrTiO3/LaCrO3 Heterostructures

Computational Modeling of Electronic, Valence Band Offset, and Thermoelectric Transport Properties of SrTiO3/LaCrO3 Heterostructures

The emergence of new functionalities in transition metal oxides and their interfaces poses an important challenge. Many recent discoveries regarding the polar/nonpolar interface between perovskite oxides open new avenues for modern applications. SrTiO3/LaCrO3 heterostructures are particularly intriguing due to a polar discontinuity along the [001] direction, giving rise to two distinct and controllable interface structures, TiO2-LaO and SrO-CrO2, which exhibit new and promising electronic and thermoelectric transport properties. Through a combination of first-principles simulations based on density functional theory and the Boltzmann transport equation, we have calculate and discuss the structural, electronic, valence band offset, and thermoelectric properties of SrTiO3, LaCrO3, and SrTiO3/LaCrO3 heterostructures. The temperature dependence of the Seebeck coefficient, electrical conductivity, electronic thermal conductivity, and figure of merit is determined. Furthermore, we highlight the effect of the interface between the polar perovskite LaCrO3 and the nonpolar SrTiO3(001) on the thermoelectric properties, wherein we observed a change in the metal–semiconductor transport behavior. These results constitute an important advancement in our understanding of the thermoelectric properties at polar/nonpolar perovskite oxide interfaces.

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来源期刊
Journal of Electronic Materials
Journal of Electronic Materials 工程技术-材料科学:综合
CiteScore
4.10
自引率
4.80%
发文量
693
审稿时长
3.8 months
期刊介绍: The Journal of Electronic Materials (JEM) reports monthly on the science and technology of electronic materials, while examining new applications for semiconductors, magnetic alloys, dielectrics, nanoscale materials, and photonic materials. The journal welcomes articles on methods for preparing and evaluating the chemical, physical, electronic, and optical properties of these materials. Specific areas of interest are materials for state-of-the-art transistors, nanotechnology, electronic packaging, detectors, emitters, metallization, superconductivity, and energy applications. Review papers on current topics enable individuals in the field of electronics to keep abreast of activities in areas peripheral to their own. JEM also selects papers from conferences such as the Electronic Materials Conference, the U.S. Workshop on the Physics and Chemistry of II-VI Materials, and the International Conference on Thermoelectrics. It benefits both specialists and non-specialists in the electronic materials field. A journal of The Minerals, Metals & Materials Society.
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